CID 468810

Chembl1790661

Structural Information

Molecular Formula
C31H48Cl2N4O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)CN(CC(CCl)Cl)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C
InChI
InChI=1S/C31H48Cl2N4O7/c1-9-20(4)26(27(39)36-25(19(2)3)29(41)43-8)35-24(38)18-37(17-22(33)16-32)28(40)23(15-21-13-11-10-12-14-21)34-30(42)44-31(5,6)7/h10-14,19-20,22-23,25-26H,9,15-18H2,1-8H3,(H,34,42)(H,35,38)(H,36,39)/t20-,22?,23-,25-,26-/m0/s1
InChIKey
VYLVSZOLTLQRCC-AOCGXCKTSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[2-[2,3-dichloropropyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.29 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.29728 236.0
[M+Na]+ 681.27922 254.7
[M-H]- 657.28272 254.1
[M+NH4]+ 676.32382 257.6
[M+K]+ 697.25316 252.4
[M+H-H2O]+ 641.28726 241.6
[M+HCOO]- 703.28820 224.5
[M+CH3COO]- 717.30385 280.0
[M+Na-2H]- 679.26467 232.5
[M]+ 658.28945 236.8
[M]- 658.29055 236.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.